3-bromo-4-methoxybenzamide

• ChemBase ID: 57973
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1c(c(ccc1C(=O)N)OC)Br
• Canonical SMILES: COc1ccc(cc1Br)C(=O)N
• InChI: InChI=1S/C8H8BrNO2/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H2,10,11)
• InChIKey: TYWVUCRHAURJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methoxybenzamide
• IUPAC Traditional name: 3-bromo-4-methoxybenzamide
• Synonyms: 3-Bromo-4-methoxybenzamide

Database IDs

• CAS Number: 200956-55-4
• MDL Number: MFCD11643536
• PubChem SID: 162062736
• PubChem CID: 18782606

CALCULATED PROPERTIES

• Acid pKa: 14.301375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4349668
• LogD (pH = 7.4): 1.4349675
• Log P: 1.4349675
• Molar Refractivity: 49.2224 cm^3
• Polarizability: 18.617308 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%